BioLiP

PDB

BioLiP

PDB CCD ID:

K4M

Number of entries in BioLiP:

Chemical formula:

C27 H21 B F2 N4 O4

InChI:

InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35)

InChIKey:

JILXKKKBOFQHHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O
CACTVS 3.385	CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
ACDLabs 12.01	c6(cc(c1n(ncn1)c5cc3c(c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6B(O)O)F

Name:

(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid

ChEMBL:

CHEMBL4451904

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).